Showing metabocard for TG(i-20:0/16:0/17:0) (BMDB0066280)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
Record Information
Version1.0
Creation Date2020-03-04 18:55:34 UTC
Update Date2020-05-21 16:29:22 UTC
BMDB IDBMDB0066280
Secondary Accession Numbers
  • BMDB66280
Metabolite Identification
Common NameTG(i-20:0/16:0/17:0)
DescriptionTG(i-20:0/16:0/17:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(i-20:0/16:0/17:0) is made up of one 18-methylnonadecanoyl(R1), one hexadecanoyl(R2), and one heptadecanoyl(R3).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-isoeicosanoyl-2-palmitoyl-3-margaroyl-glycerolSMPDB, HMDB
TG(i-20:0/16:0/17:0)SMPDB
TG(53:0)SMPDB, HMDB
Tag(i-20:0/16:0/17:0)SMPDB, HMDB
Tag(53:0)SMPDB, HMDB
Triacylglycerol(i-20:0/16:0/17:0)SMPDB, HMDB
Triacylglycerol(53:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-hexadecanoyl-3-margaroyl-glycerolLipid Annotator, HMDB
Tracylglycerol(i-20:0/16:0/17:0)Lipid Annotator, HMDB
Tracylglycerol(53:0)Lipid Annotator, HMDB
1-isoeicosanoyl-2-palmitoyl-3-heptadecanoyl-glycerolLipid Annotator, HMDB
Chemical FormulaC56H108O6
Average Molecular Weight877.474
Monoisotopic Molecular Weight876.814591198
IUPAC Name(2R)-3-(heptadecanoyloxy)-2-(hexadecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2R)-3-(heptadecanoyloxy)-2-(hexadecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-24-27-31-35-39-43-47-54(57)60-50-53(62-56(59)49-45-41-37-33-29-22-18-16-14-12-10-8-6-2)51-61-55(58)48-44-40-36-32-28-25-21-20-23-26-30-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m1/s1
InChI KeyWDRMUNWDJBGLTN-IONAWPRUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.56ALOGPS
logP20.99ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count54ChemAxon
Refractivity264.24 m³·mol⁻¹ChemAxon
Polarizability119.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0i03-0092001010-b82000c004f03e5c6079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0093000000-20ffa5d4000da82379f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vl-2092000000-0ca8b76c8496638948f1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0063014090-0e3d104f0238cb74c93eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05o0-0094001000-1152fb6b467834d22a8dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-1093000000-d88b7588298d193b38a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-5eadbb46c778799e276cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bor-0000049030-fb8351fff834ff78fc81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0000000090-d1c164f2780f7955cd51View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bor-0020049030-4a2990384032f02dee2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0000000090-f4fd270dd049b7d01144View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-c3037981a4362591929aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-04o0-0004009040-73e0f3d3e62371dfadf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-5260012290-cf6daa1d25780e6d2b9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0abi-9330001410-792ec047ccb73c6fbc76View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052u-8695101000-9116fe0e4a1beb5d5218View in MoNA
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0062895
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034936
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770570
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Diacylglycerol O-acyltransferase 1
General function:
Not Available
Specific function:
Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders. In liver, plays a role in esterifying exogenous fatty acids to glycerol.
Gene Name:
DGAT1
Uniprot ID:
Q8MK44
Molecular weight:
55602.0
Reactions
DG(i-20:0/16:0/0:0) + Heptadecanoyl CoA → TG(i-20:0/16:0/17:0) + Coenzyme Adetails